12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C25H27N5OSi — CID 58266687

IUPAC12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(N3CCc4ccccc43)cnc21
InChIInChI=1S/C25H27N5OSi/c1-32(2,3)11-10-31-17-30-24-16-27-19(14-26)12-21(24)22-13-20(15-28-25(22)30)29-9-8-18-6-4-5-7-23(18)29/h4-7,12-13,15-16H,8-11,17H2,1-3H3
InChIKeyCSSPNQNNMFDNKO-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.46
Rot. Bonds6

About 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 58266687) has the molecular formula C25H27N5OSi and a molecular weight of 441.61 g/mol. Its IUPAC name is 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID58266687
Molecular FormulaC25H27N5OSi
Molecular Weight441.61 g/mol
Exact Mass441.20
IUPAC Name12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(N3CCc4ccccc43)cnc21
InChIInChI=1S/C25H27N5OSi/c1-32(2,3)11-10-31-17-30-24-16-27-19(14-26)12-21(24)22-13-20(15-28-25(22)30)29-9-8-18-6-4-5-7-23(18)29/h4-7,12-13,15-16H,8-11,17H2,1-3H3
InChIKeyCSSPNQNNMFDNKO-UHFFFAOYSA-N
XLogP5.46
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 58266687) is 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is C[Si](C)(C)CCOCn1c2cnc(C#N)cc2c2cc(N3CCc4ccccc43)cnc21.
What is the InChIKey of 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is CSSPNQNNMFDNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OSi/c1-32(2,3)11-10-31-17-30-24-16-27-19(14-26)12-21(24)22-13-20(15-28-25(22)30)29-9-8-18-6-4-5-7-23(18)29/h4-7,12-13,15-16H,8-11,17H2,1-3H3.
What are the key properties of 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 441.61 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dihydroindol-1-yl)-8-(2-trimethylsilylethoxymethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).